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	hartrees
Energy at 0K	-679.777424
Energy at 298.15K	-679.780891
HF Energy	-679.777424
Nuclear repulsion energy	265.253254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3097	16.10
2	A'	1297	1289	51.93
3	A'	1084	1078	178.56
4	A'	794	790	133.29
5	A'	718	714	108.90
6	A'	481	478	50.19
7	A'	410	408	40.59
8	A'	284	283	28.33
9	A'	214	213	1.22
10	A"	3238	3218	9.21
11	A"	907	901	174.78
12	A"	778	773	5.09
13	A"	419	416	0.80
14	A"	321	319	12.56
15	A"	206	205	2.50

Atom	x (Å)	y (Å)	z (Å)
P1	-0.023	0.140	0.000
C2	-0.511	1.708	0.000
F3	1.502	-0.476	0.000
F4	-0.511	-0.697	1.289
F5	-0.511	-0.697	-1.289
H6	-0.454	2.247	-0.951
H7	-0.454	2.247	0.951

	P1	C2	F3	F4	F5	H6	H7
P1		1.6428	1.6443	1.6130	1.6130	2.3516	2.3516
C2	1.6428		2.9706	2.7293	2.7293	1.0947	1.0947
F3	1.6443	2.9706		2.4010	2.4010	3.4846	3.4846
F4	1.6130	2.7293	2.4010		2.5785	3.7002	2.9639
F5	1.6130	2.7293	2.4010	2.5785		2.9639	3.7002
H6	2.3516	1.0947	3.4846	3.7002	2.9639		1.9028
H7	2.3516	1.0947	3.4846	2.9639	3.7002	1.9028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	116.994	P1	C2	H7	116.994
C2	P1	F3	129.295	C2	P1	F4	113.915
C2	P1	F5	113.915	F3	P1	F4	94.967
F3	P1	F5	94.967	F4	P1	F5	106.123
H6	C2	H7	120.703

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	P	1.716
2	C	0.391
3	F	-0.464
4	F	-0.468
5	F	-0.468
6	H	-0.354
7	H	-0.354

	x	y	z	Total
	-0.004	1.099	0.000	1.099
CHELPG
AIM
ESP

	x	y	z
x	6.116	-0.742	0.000
y	-0.742	7.270	0.000
z	0.000	0.000	5.584

<r²>	119.265
(<r²>)^1/2	10.921

All results from a given calculation for PF3CH2 (phosphorane, trifluoromethylene-)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)